4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C25H20FN7OS — CID 136640092

IUPAC4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(-n2ncc3cc(C4SCC(=O)Nc5c4c(-c4ccccn4)nn5C)c(F)cc32)ccn1
InChIInChI=1S/C25H20FN7OS/c1-14-9-16(6-8-27-14)33-20-11-18(26)17(10-15(20)12-29-33)24-22-23(19-5-3-4-7-28-19)31-32(2)25(22)30-21(34)13-35-24/h3-12,24H,13H2,1-2H3,(H,30,34)
InChIKeyRUPRKMGETWRAHM-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.44
Rot. Bonds3

About 4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136640092) has the molecular formula C25H20FN7OS and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136640092
Molecular FormulaC25H20FN7OS
Molecular Weight485.55 g/mol
Exact Mass485.14
IUPAC Name4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1cc(-n2ncc3cc(C4SCC(=O)Nc5c4c(-c4ccccn4)nn5C)c(F)cc32)ccn1
InChIInChI=1S/C25H20FN7OS/c1-14-9-16(6-8-27-14)33-20-11-18(26)17(10-15(20)12-29-33)24-22-23(19-5-3-4-7-28-19)31-32(2)25(22)30-21(34)13-35-24/h3-12,24H,13H2,1-2H3,(H,30,34)
InChIKeyRUPRKMGETWRAHM-UHFFFAOYSA-N
XLogP4.44
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136640092) is 4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1cc(-n2ncc3cc(C4SCC(=O)Nc5c4c(-c4ccccn4)nn5C)c(F)cc32)ccn1.
What is the InChIKey of 4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is RUPRKMGETWRAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7OS/c1-14-9-16(6-8-27-14)33-20-11-18(26)17(10-15(20)12-29-33)24-22-23(19-5-3-4-7-28-19)31-32(2)25(22)30-21(34)13-35-24/h3-12,24H,13H2,1-2H3,(H,30,34).
What are the key properties of 4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 485.55 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-1-(2-methyl-4-pyridinyl)indazol-5-yl]-1-methyl-3-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136640092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).